61812
 OpenBabel05082101303D

 29 28  0  0  1  0  0  0  0  0999 V2000
    0.2411   -0.3345   -0.7906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3068    1.5036    0.4914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6460   -0.5238    0.6112 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9134   -0.3439   -0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6354   -0.3942   -0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3658    0.3717   -1.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5133    0.3576    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1741   -1.9748    0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8086   -0.5493    0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4349    1.0872   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9376    0.8004    1.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8413   -0.2473    1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7171   -0.6271   -1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6979   -1.0127    0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5042    0.1113   -1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5835   -1.3973   -1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4258    1.4186   -1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2444    0.3840   -2.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2253   -2.1013    1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9117   -2.6159    1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526   -2.3603   -0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208   -1.1284    0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9841   -1.1169    0.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5989    1.4289    0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3900    1.1457   -0.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7428    1.7777   -0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7316    1.4002    0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0164    1.3811    1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006    0.6516    2.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  1  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61812

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
388
241
555
39
441
630
36
608
407
33
434
32
316
14
26
523
515
247
369
590
263
430
31
655
422
334
100
69
339
102
469
616
21
248
663
673
29
273
372
534
306
38
154
569
676
155
60
403
4
311
295
168
196
447
45
188
255
387
346
59
17
105
545
528
11
30
2
384
225
578
212
209
191
22
25
264
540
64
379
583
98
133
9
3
127
276
323
104
473
386
179
101
508
327
275
391
83
645
201
507
13
330
402
307
66
8
162
197
494
648
450
7
573

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
3 0.06
6 0.28
7 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 11 hydrophobe
1 2 acceptor
1 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000F174000000F1

>  <PUBCHEM_MMFF94_ENERGY>
9.8887

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18201164363653574938
11062470 55 17988923362206442437
12500047 106 18408038520207562470
12716758 59 18409453587377471571
12932741 1 18059870483828465046
12932764 1 16588309422707087094
15310529 11 16588603018202852015
15775835 57 17023195937063820926
16945 1 17530961363110919943
18186145 218 18340771442555282693
18511873 20 17821727221518524675
20201158 50 17917713483043634186
20715346 28 17988090000948684094
207724 885 16732704960784073135
23380061 50 18272365399352023058
23402539 116 18338504301519102709
23552423 10 17243876841194437463
3248919 1 17822292422077130535
369184 2 18273214196527375947
9939556 21 17458915940904846511

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
5.4
1.42
1.16
0.31
0.41
-0.09
-0.73
0.37
0.72
0.27
-0.92
-0.14
0.28

>  <PUBCHEM_SHAPE_SELFOVERLAP>
395.625

>  <PUBCHEM_SHAPE_VOLUME>
136.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
